SiC3N3单层作为金属离子电池的通用阳极
Xiaoying Xia1, Jianze Wu1, Xu Cai1
1College of Chemistry, Fuzhou University, Fuzhou, 350108 Fujian, China. huangshp@gmail.com.
Dalton transactions (Cambridge, England : 2003)
|July 25, 2023
概括
在石墨碳化物 (g-CN) 中化增强了其作为金属离子电池阳极的性能. SiC3N3提供了更好的稳定性,更低的离子迁移障碍和更高的容量,使其成为一个有前途的通用阳极材料.
科学领域:
- 材料科学 材料科学 材料科学
- 电化学 电化学 电化学
- 计算化学计算化学
背景情况:
- 多孔碳化物 (g-CN) 材料面临着高吸附能力和金属离子迁移能量障碍的挑战.
- 提高g-CN的电化学性能对于开发用于电池的先进阳极材料至关重要.
研究的目的:
- 研究兴奋剂对金属离子电池阳极g-CN特性的影响.
- 评估添加g-CN (SiC3N3) 的稳定性,机械性能和电化学性能.
主要方法:
- 密度函数理论 (DFT) 的计算被用来研究电子特性和吸附.
- 用分子动力学模拟和声子光谱来验证SiC3N3.3的稳定性.
- 弹性常数计算评估了合材料的机械性能.
主要成果:
- SiC3N3显示出适当的吸附能力,并显著降低了,Na和K离子的迁移能量障碍.
- 这种材料具有较高的理论容量 (253/1512/1512 mA h g-1) 和低开放电路电压 (0.48/0.18/0.31 V),适用于Li/Na/K离子电池.
- 与兴奋剂相比,兴奋剂带来了更好的电子导电性,更有效地减少了由于的结构而导致的迁移障碍,并且几乎翻了一番.
结论:
- 兴奋剂有效地解决了与原始g-CN相关的问题,提高了其作为阳极材料的适用性.
- 由于其优越的电化学和机械性能,SiC3N3为各种金属离子电池提供了一个有前途的通用阳极材料.
- 在SiC3N3中,的结构和增强的电荷转移有助于其比平面结构和其他剂更好的性能.
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